Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-5066/567265/Gau-19278.inp" -scrdir="/scratch/webmo-5066/567265/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 19279. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2016 ****************************************** %NProcShared=4 Will use up to 4 processors via shared memory. -------------------------------------------------------------------- #N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity -------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,16=1,24=10,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/10=2/1; 9/16=-3/6; 6/7=3,40=2/1,7; 99/5=1,9=1/99; ----------- H4B(-1) MP2 ----------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.23501 B2 1.23501 B3 1.23501 B4 1.23501 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. 3 tetrahedral angles replaced. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.235008 3 1 0 1.164376 0.000000 -0.411669 4 1 0 -0.582188 -1.008380 -0.411669 5 1 0 -0.582188 1.008380 -0.411669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.235008 0.000000 3 H 1.235008 2.016759 0.000000 4 H 1.235008 2.016759 2.016759 0.000000 5 H 1.235008 2.016759 2.016759 2.016759 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.713032 0.713032 0.713032 3 1 0 -0.713032 -0.713032 0.713032 4 1 0 -0.713032 0.713032 -0.713032 5 1 0 0.713032 -0.713032 -0.713032 --------------------------------------------------------------------- Rotational constants (GHZ): 123.2889035 123.2889035 123.2889035 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2858890000D+04 0.2153749067D-02 0.4281400000D+03 0.1658229282D-01 0.9752820000D+02 0.8218696441D-01 0.2796930000D+02 0.2766178802D+00 0.8215770000D+01 0.6293157275D+00 0.1112780000D+01 0.1737699247D+00 SP 3 1.00 0.000000000000 0.1324150000D+02 0.1174429423D+00 0.4180999887D-01 0.3001660000D+01 0.9180015486D+00 0.2365749936D+00 0.9128560000D+00 -0.2651048696D-02 0.8162139779D+00 SP 1 1.00 0.000000000000 0.3154540000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.9885630000D-01 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3150000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2005000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1439573119 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 7.04D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1750793. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -26.9855970314 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.9993 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 51 NBasis= 51 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 50 NOA= 4 NOB= 4 NVA= 46 NVB= 46 Fully in-core method, ICMem= 8306623. JobTyp=1 Pass 1 fully in-core, NPsUse= 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.5321182273D-02 E2= -0.1139113148D-01 alpha-beta T2 = 0.5018183189D-01 E2= -0.1262836342D+00 beta-beta T2 = 0.5321182273D-02 E2= -0.1139113148D-01 ANorm= 0.1029963201D+01 E2 = -0.1490658971D+00 EUMP2 = -0.27134662928543D+02 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.28907 -0.45113 -0.19047 -0.19047 -0.19047 Alpha virt. eigenvalues -- 0.22258 0.23276 0.23276 0.23276 0.44769 Alpha virt. eigenvalues -- 0.44769 0.44769 0.50050 0.66655 0.66655 Alpha virt. eigenvalues -- 0.66655 0.77247 0.77247 0.87323 0.87752 Alpha virt. eigenvalues -- 0.87752 0.87752 1.08223 1.18429 1.18429 Alpha virt. eigenvalues -- 1.18429 1.90838 1.90838 1.90838 2.07253 Alpha virt. eigenvalues -- 2.07253 2.07253 2.32691 2.32691 2.40752 Alpha virt. eigenvalues -- 2.40752 2.40752 2.67559 2.67559 2.67559 Alpha virt. eigenvalues -- 2.70754 2.92321 2.92321 3.25294 3.25294 Alpha virt. eigenvalues -- 3.25294 3.44777 3.75445 3.75445 3.75445 Alpha virt. eigenvalues -- 15.78931 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -7.28907 -0.45113 -0.19047 -0.19047 -0.19047 1 1 B 1S 0.57852 -0.09345 0.00000 0.00000 0.00000 2 2S 0.45708 -0.14993 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.15264 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.15264 5 2PZ 0.00000 0.00000 0.15264 0.00000 0.00000 6 3S 0.00326 0.34070 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.21247 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.21247 9 3PZ 0.00000 0.00000 0.21247 0.00000 0.00000 10 4S -0.00253 0.16614 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.11574 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.11574 13 4PZ 0.00000 0.00000 0.11574 0.00000 0.00000 14 5S -0.00019 0.01548 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 0.00000 0.03729 0.00000 16 5PY 0.00000 0.00000 0.00000 0.00000 0.03729 17 5PZ 0.00000 0.00000 0.03729 0.00000 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 0.02180 20 6D-1 0.00000 0.00000 0.00000 0.02180 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.02180 0.00000 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.01666 25 7D-1 0.00000 0.00000 0.00000 0.01666 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.01666 0.00000 0.00000 28 2 H 1S 0.00047 0.08234 0.09754 0.09754 0.09754 29 2S 0.00010 0.13496 0.16827 0.16827 0.16827 30 3S 0.00076 0.05651 0.15711 0.15711 0.15711 31 4PX -0.00001 -0.00813 -0.00794 -0.00082 -0.00794 32 4PY -0.00001 -0.00813 -0.00794 -0.00794 -0.00082 33 4PZ -0.00001 -0.00813 -0.00082 -0.00794 -0.00794 34 3 H 1S 0.00047 0.08234 0.09754 -0.09754 -0.09754 35 2S 0.00010 0.13496 0.16827 -0.16827 -0.16827 36 3S 0.00076 0.05651 0.15711 -0.15711 -0.15711 37 4PX 0.00001 0.00813 0.00794 -0.00082 -0.00794 38 4PY 0.00001 0.00813 0.00794 -0.00794 -0.00082 39 4PZ -0.00001 -0.00813 -0.00082 0.00794 0.00794 40 4 H 1S 0.00047 0.08234 -0.09754 -0.09754 0.09754 41 2S 0.00010 0.13496 -0.16827 -0.16827 0.16827 42 3S 0.00076 0.05651 -0.15711 -0.15711 0.15711 43 4PX 0.00001 0.00813 -0.00794 -0.00082 0.00794 44 4PY -0.00001 -0.00813 0.00794 0.00794 -0.00082 45 4PZ 0.00001 0.00813 -0.00082 -0.00794 0.00794 46 5 H 1S 0.00047 0.08234 -0.09754 0.09754 -0.09754 47 2S 0.00010 0.13496 -0.16827 0.16827 -0.16827 48 3S 0.00076 0.05651 -0.15711 0.15711 -0.15711 49 4PX -0.00001 -0.00813 0.00794 -0.00082 0.00794 50 4PY 0.00001 0.00813 -0.00794 0.00794 -0.00082 51 4PZ 0.00001 0.00813 -0.00082 0.00794 -0.00794 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.22258 0.23276 0.23276 0.23276 0.44769 1 1 B 1S 0.02231 0.00000 0.00000 0.00000 0.00000 2 2S 0.03841 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.04780 0.00000 0.00000 4 2PY 0.00000 -0.04780 0.00000 0.00000 0.10534 5 2PZ 0.00000 0.00000 0.00000 -0.04780 0.00000 6 3S -0.07868 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00975 0.00000 0.00000 8 3PY 0.00000 0.00975 0.00000 0.00000 0.01019 9 3PZ 0.00000 0.00000 0.00000 0.00975 0.00000 10 4S 0.50705 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.40273 0.00000 0.00000 12 4PY 0.00000 -0.40273 0.00000 0.00000 2.42167 13 4PZ 0.00000 0.00000 0.00000 -0.40273 0.00000 14 5S 2.23591 0.00000 0.00000 0.00000 0.00000 15 5PX 0.00000 0.00000 1.38140 0.00000 0.00000 16 5PY 0.00000 1.38140 0.00000 0.00000 0.11343 17 5PZ 0.00000 0.00000 0.00000 1.38140 0.00000 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 -0.00910 0.00000 0.00000 -0.03346 20 6D-1 0.00000 0.00000 -0.00910 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 0.00000 0.00000 0.00000 -0.00910 0.00000 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 -0.03659 0.00000 0.00000 0.20712 25 7D-1 0.00000 0.00000 -0.03659 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.00000 0.00000 0.00000 -0.03659 0.00000 28 2 H 1S -0.02416 -0.02974 -0.02974 -0.02974 -0.02273 29 2S 0.09587 0.05710 0.05710 0.05710 -0.00392 30 3S -0.75577 -0.28970 -0.28970 -0.28970 -1.78081 31 4PX 0.00324 0.00223 0.00576 0.00223 -0.00583 32 4PY 0.00324 0.00576 0.00223 0.00223 0.00954 33 4PZ 0.00324 0.00223 0.00223 0.00576 -0.00583 34 3 H 1S -0.02416 0.02974 0.02974 -0.02974 0.02273 35 2S 0.09587 -0.05710 -0.05710 0.05710 0.00392 36 3S -0.75577 0.28970 0.28970 -0.28970 1.78081 37 4PX -0.00324 0.00223 0.00576 -0.00223 -0.00583 38 4PY -0.00324 0.00576 0.00223 -0.00223 0.00954 39 4PZ 0.00324 -0.00223 -0.00223 0.00576 0.00583 40 4 H 1S -0.02416 -0.02974 0.02974 0.02974 -0.02273 41 2S 0.09587 0.05710 -0.05710 -0.05710 -0.00392 42 3S -0.75577 -0.28970 0.28970 0.28970 -1.78081 43 4PX -0.00324 -0.00223 0.00576 0.00223 0.00583 44 4PY 0.00324 0.00576 -0.00223 -0.00223 0.00954 45 4PZ -0.00324 -0.00223 0.00223 0.00576 0.00583 46 5 H 1S -0.02416 0.02974 -0.02974 0.02974 0.02273 47 2S 0.09587 -0.05710 0.05710 -0.05710 0.00392 48 3S -0.75577 0.28970 -0.28970 0.28970 1.78081 49 4PX 0.00324 -0.00223 0.00576 -0.00223 0.00583 50 4PY -0.00324 0.00576 -0.00223 0.00223 0.00954 51 4PZ -0.00324 0.00223 -0.00223 0.00576 -0.00583 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.44769 0.44769 0.50050 0.66655 0.66655 1 1 B 1S 0.00000 0.00000 -0.05999 0.00000 0.00000 2 2S 0.00000 0.00000 -0.09026 0.00000 0.00000 3 2PX 0.00000 0.10534 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07743 0.00000 5 2PZ 0.10534 0.00000 0.00000 0.00000 -0.07743 6 3S 0.00000 0.00000 -0.02901 0.00000 0.00000 7 3PX 0.00000 0.01019 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.42456 0.00000 9 3PZ 0.01019 0.00000 0.00000 0.00000 -0.42456 10 4S 0.00000 0.00000 5.79024 0.00000 0.00000 11 4PX 0.00000 2.42167 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 1.11953 0.00000 13 4PZ 2.42167 0.00000 0.00000 0.00000 1.11953 14 5S 0.00000 0.00000 1.84244 0.00000 0.00000 15 5PX 0.00000 0.11343 0.00000 0.00000 0.00000 16 5PY 0.00000 0.00000 0.00000 -0.76773 0.00000 17 5PZ 0.11343 0.00000 0.00000 0.00000 -0.76773 18 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.01070 0.00000 20 6D-1 0.00000 -0.03346 0.00000 0.00000 0.00000 21 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000 22 6D-2 -0.03346 0.00000 0.00000 0.00000 -0.01070 23 7D 0 0.00000 0.00000 0.00000 0.00000 0.00000 24 7D+1 0.00000 0.00000 0.00000 -0.04501 0.00000 25 7D-1 0.00000 0.20712 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00000 0.00000 0.00000 0.00000 27 7D-2 0.20712 0.00000 0.00000 0.00000 -0.04501 28 2 H 1S -0.02273 -0.02273 -0.02341 -0.02530 -0.02530 29 2S -0.00392 -0.00392 0.16293 -0.55425 -0.55425 30 3S -1.78081 -1.78081 -2.50750 0.72145 0.72145 31 4PX -0.00583 0.00954 -0.00258 0.00031 0.00031 32 4PY -0.00583 -0.00583 -0.00258 0.00295 0.00031 33 4PZ 0.00954 -0.00583 -0.00258 0.00031 0.00295 34 3 H 1S -0.02273 0.02273 -0.02341 0.02530 -0.02530 35 2S -0.00392 0.00392 0.16293 0.55425 -0.55425 36 3S -1.78081 1.78081 -2.50750 -0.72145 0.72145 37 4PX 0.00583 0.00954 0.00258 0.00031 -0.00031 38 4PY 0.00583 -0.00583 0.00258 0.00295 -0.00031 39 4PZ 0.00954 0.00583 -0.00258 -0.00031 0.00295 40 4 H 1S 0.02273 0.02273 -0.02341 -0.02530 0.02530 41 2S 0.00392 0.00392 0.16293 -0.55425 0.55425 42 3S 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3S 0.00000 0.00016 0.00000 0.00056 0.00056 49 4PX 0.00000 0.00002 0.00000 -0.00003 0.00000 50 4PY 0.00000 0.00002 0.00000 0.00000 -0.00003 51 4PZ 0.00000 0.00001 0.00000 -0.00003 -0.00003 26 27 28 29 30 26 7D+2 0.00000 27 7D-2 0.00000 0.00056 28 2 H 1S 0.00000 0.00076 0.07065 29 2S 0.00000 0.00152 0.08527 0.20631 30 3S 0.00000 0.00056 0.03784 0.13718 0.15449 31 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 32 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 3 H 1S 0.00000 0.00076 0.00000 -0.00018 -0.00201 35 2S 0.00000 0.00152 -0.00018 -0.00190 -0.00954 36 3S 0.00000 0.00056 -0.00201 -0.00954 -0.02038 37 4PX 0.00000 -0.00003 0.00000 0.00009 0.00005 38 4PY 0.00000 -0.00003 0.00000 0.00009 0.00005 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00076 0.00000 -0.00018 -0.00201 41 2S 0.00000 0.00152 -0.00018 -0.00190 -0.00954 42 3S 0.00000 0.00056 -0.00201 -0.00954 -0.02038 43 4PX 0.00000 -0.00003 0.00000 0.00009 0.00005 44 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000 45 4PZ 0.00000 0.00000 0.00000 0.00009 0.00005 46 5 H 1S 0.00000 0.00076 0.00000 -0.00018 -0.00201 47 2S 0.00000 0.00152 -0.00018 -0.00190 -0.00954 48 3S 0.00000 0.00056 -0.00201 -0.00954 -0.02038 49 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000 50 4PY 0.00000 -0.00003 0.00000 0.00009 0.00005 51 4PZ 0.00000 0.00000 0.00000 0.00009 0.00005 31 32 33 34 35 31 4PX 0.00039 32 4PY 0.00000 0.00039 33 4PZ 0.00000 0.00000 0.00039 34 3 H 1S 0.00000 0.00000 0.00000 0.07065 35 2S 0.00009 0.00009 0.00000 0.08527 0.20631 36 3S 0.00005 0.00005 0.00000 0.03784 0.13718 37 4PX 0.00000 0.00001 0.00000 0.00000 0.00000 38 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 41 2S 0.00009 0.00000 0.00009 -0.00018 -0.00190 42 3S 0.00005 0.00000 0.00005 -0.00201 -0.00954 43 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 44 4PY 0.00000 0.00000 0.00000 0.00000 0.00009 45 4PZ 0.00001 0.00000 0.00000 0.00000 0.00009 46 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00018 47 2S 0.00000 0.00009 0.00009 -0.00018 -0.00190 48 3S 0.00000 0.00005 0.00005 -0.00201 -0.00954 49 4PX 0.00000 0.00000 0.00000 0.00000 0.00009 50 4PY 0.00000 0.00000 0.00001 0.00000 0.00000 51 4PZ 0.00000 0.00001 0.00000 0.00000 0.00009 36 37 38 39 40 36 3S 0.15449 37 4PX 0.00000 0.00039 38 4PY 0.00000 0.00000 0.00039 39 4PZ 0.00000 0.00000 0.00000 0.00039 40 4 H 1S -0.00201 0.00000 0.00000 0.00000 0.07065 41 2S -0.00954 0.00000 0.00009 0.00009 0.08527 42 3S -0.02038 0.00000 0.00005 0.00005 0.03784 43 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 4PY 0.00005 0.00000 0.00000 0.00001 0.00000 45 4PZ 0.00005 0.00000 0.00001 0.00000 0.00000 46 5 H 1S -0.00201 0.00000 0.00000 0.00000 0.00000 47 2S -0.00954 0.00009 0.00000 0.00009 -0.00018 48 3S -0.02038 0.00005 0.00000 0.00005 -0.00201 49 4PX 0.00005 0.00000 0.00000 0.00001 0.00000 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PZ 0.00005 0.00001 0.00000 0.00000 0.00000 41 42 43 44 45 41 2S 0.20631 42 3S 0.13718 0.15449 43 4PX 0.00000 0.00000 0.00039 44 4PY 0.00000 0.00000 0.00000 0.00039 45 4PZ 0.00000 0.00000 0.00000 0.00000 0.00039 46 5 H 1S -0.00018 -0.00201 0.00000 0.00000 0.00000 47 2S -0.00190 -0.00954 0.00009 0.00009 0.00000 48 3S -0.00954 -0.02038 0.00005 0.00005 0.00000 49 4PX 0.00009 0.00005 0.00000 0.00001 0.00000 50 4PY 0.00009 0.00005 0.00001 0.00000 0.00000 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 5 H 1S 0.07065 47 2S 0.08527 0.20631 48 3S 0.03784 0.13718 0.15449 49 4PX 0.00000 0.00000 0.00000 0.00039 50 4PY 0.00000 0.00000 0.00000 0.00000 0.00039 51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 51 4PZ 0.00039 Gross orbital populations: 1 1 1 B 1S 1.13024 2 2S 0.86364 3 2PX 0.14846 4 2PY 0.14846 5 2PZ 0.14846 6 3S 0.55070 7 3PX 0.35350 8 3PY 0.35350 9 3PZ 0.35350 10 4S 0.30937 11 4PX 0.19045 12 4PY 0.19045 13 4PZ 0.19045 14 5S 0.02092 15 5PX 0.03505 16 5PY 0.03505 17 5PZ 0.03505 18 6D 0 0.00000 19 6D+1 0.00796 20 6D-1 0.00796 21 6D+2 0.00000 22 6D-2 0.00796 23 7D 0 0.00000 24 7D+1 0.01205 25 7D-1 0.01205 26 7D+2 0.00000 27 7D-2 0.01205 28 2 H 1S 0.25297 29 2S 0.59396 30 3S 0.36195 31 4PX 0.00393 32 4PY 0.00393 33 4PZ 0.00393 34 3 H 1S 0.25297 35 2S 0.59396 36 3S 0.36195 37 4PX 0.00393 38 4PY 0.00393 39 4PZ 0.00393 40 4 H 1S 0.25297 41 2S 0.59396 42 3S 0.36195 43 4PX 0.00393 44 4PY 0.00393 45 4PZ 0.00393 46 5 H 1S 0.25297 47 2S 0.59396 48 3S 0.36195 49 4PX 0.00393 50 4PY 0.00393 51 4PZ 0.00393 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.505429 0.402960 0.402960 0.402960 0.402960 2 H 0.402960 0.953164 -0.045147 -0.045147 -0.045147 3 H 0.402960 -0.045147 0.953164 -0.045147 -0.045147 4 H 0.402960 -0.045147 -0.045147 0.953164 -0.045147 5 H 0.402960 -0.045147 -0.045147 -0.045147 0.953164 Mulliken charges: 1 1 B -0.117270 2 H -0.220682 3 H -0.220682 4 H -0.220682 5 H -0.220682 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 56.7044 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6550 YY= -15.6550 ZZ= -15.6550 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.0457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -43.6131 YYYY= -43.6131 ZZZZ= -43.6131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.1824 XXZZ= -15.1824 YYZZ= -15.1824 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.014395731187D+01 E-N=-8.464145667515D+01 KE= 2.700558125883D+01 Symmetry A KE= 2.327620847749D+01 Symmetry B1 KE= 1.243124260447D+00 Symmetry B2 KE= 1.243124260447D+00 Symmetry B3 KE= 1.243124260447D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -7.289066 10.903765 2 (A1)--O -0.451129 0.734340 3 (T2)--O -0.190474 0.621562 4 (T2)--O -0.190474 0.621562 5 (T2)--O -0.190474 0.621562 6 (A1)--V 0.222578 0.113480 7 (T2)--V 0.232755 0.118277 8 (T2)--V 0.232755 0.118277 9 (T2)--V 0.232755 0.118277 10 (T2)--V 0.447685 0.369047 11 (T2)--V 0.447685 0.369047 12 (T2)--V 0.447685 0.369047 13 (A1)--V 0.500503 0.565909 14 (T2)--V 0.666549 0.690533 15 (T2)--V 0.666549 0.690533 16 (T2)--V 0.666549 0.690533 17 (E)--V 0.772472 0.690613 18 (E)--V 0.772472 0.690613 19 (A1)--V 0.873228 0.881908 20 (T2)--V 0.877521 1.160973 21 (T2)--V 0.877521 1.160973 22 (T2)--V 0.877521 1.160973 23 (A1)--V 1.082234 2.148994 24 (T2)--V 1.184289 1.255573 25 (T2)--V 1.184289 1.255573 26 (T2)--V 1.184289 1.255573 27 (T1)--V 1.908379 1.973647 28 (T1)--V 1.908379 1.973647 29 (T1)--V 1.908379 1.973647 30 (T2)--V 2.072527 2.363820 31 (T2)--V 2.072527 2.363820 32 (T2)--V 2.072527 2.363820 33 (E)--V 2.326908 2.499501 34 (E)--V 2.326908 2.499501 35 (T2)--V 2.407518 3.212135 36 (T2)--V 2.407518 3.212135 37 (T2)--V 2.407518 3.212135 38 (T2)--V 2.675591 3.839048 39 (T2)--V 2.675591 3.839048 40 (T2)--V 2.675591 3.839048 41 (A1)--V 2.707540 3.587682 42 (E)--V 2.923206 3.272202 43 (E)--V 2.923206 3.272202 44 (T2)--V 3.252940 4.222891 45 (T2)--V 3.252940 4.222891 46 (T2)--V 3.252940 4.222891 47 (A1)--V 3.447767 4.329858 48 (T2)--V 3.754451 4.133687 49 (T2)--V 3.754451 4.133687 50 (T2)--V 3.754451 4.133687 51 (A1)--V 15.789305 37.422982 Total kinetic energy from orbitals= 2.700558125883D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H4B(-1) MP2 Storage needed: 8127 in NPA, 10609 in NBO ( 33554257 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99969 -7.19339 2 B 1 S Val( 2S) 0.85868 0.31533 3 B 1 S Ryd( 3S) 0.00000 0.90104 4 B 1 S Ryd( 5S) 0.00000 8.72196 5 B 1 S Ryd( 4S) 0.00000 6.94722 6 B 1 px Val( 2p) 0.88286 0.32863 7 B 1 px Ryd( 3p) 0.00000 1.12368 8 B 1 px Ryd( 5p) 0.00000 1.32497 9 B 1 px Ryd( 4p) 0.00000 1.16076 10 B 1 py Val( 2p) 0.88286 0.32863 11 B 1 py Ryd( 3p) 0.00000 1.12368 12 B 1 py Ryd( 5p) 0.00000 1.32497 13 B 1 py Ryd( 4p) 0.00000 1.16076 14 B 1 pz Val( 2p) 0.88286 0.32863 15 B 1 pz Ryd( 3p) 0.00000 1.12368 16 B 1 pz Ryd( 5p) 0.00000 1.32497 17 B 1 pz Ryd( 4p) 0.00000 1.16076 18 B 1 dxy Ryd( 4d) 0.00115 2.92267 19 B 1 dxy Ryd( 3d) 0.00000 1.45257 20 B 1 dxz Ryd( 4d) 0.00115 2.92267 21 B 1 dxz Ryd( 3d) 0.00000 1.45257 22 B 1 dyz Ryd( 4d) 0.00115 2.92267 23 B 1 dyz Ryd( 3d) 0.00000 1.45257 24 B 1 dx2y2 Ryd( 4d) 0.00000 2.56596 25 B 1 dx2y2 Ryd( 3d) 0.00000 1.09758 26 B 1 dz2 Ryd( 4d) 0.00000 2.56596 27 B 1 dz2 Ryd( 3d) 0.00000 1.09758 28 H 2 S Val( 1S) 1.12077 0.19118 29 H 2 S Ryd( 2S) 0.00064 0.75539 30 H 2 S Ryd( 3S) 0.00003 2.88091 31 H 2 px Ryd( 2p) 0.00032 2.46069 32 H 2 py Ryd( 2p) 0.00032 2.46069 33 H 2 pz Ryd( 2p) 0.00032 2.46069 34 H 3 S Val( 1S) 1.12077 0.19118 35 H 3 S Ryd( 2S) 0.00064 0.75539 36 H 3 S Ryd( 3S) 0.00003 2.88091 37 H 3 px Ryd( 2p) 0.00032 2.46069 38 H 3 py Ryd( 2p) 0.00032 2.46069 39 H 3 pz Ryd( 2p) 0.00032 2.46069 40 H 4 S Val( 1S) 1.12077 0.19118 41 H 4 S Ryd( 2S) 0.00064 0.75539 42 H 4 S Ryd( 3S) 0.00003 2.88091 43 H 4 px Ryd( 2p) 0.00032 2.46069 44 H 4 py Ryd( 2p) 0.00032 2.46069 45 H 4 pz Ryd( 2p) 0.00032 2.46069 46 H 5 S Val( 1S) 1.12077 0.19118 47 H 5 S Ryd( 2S) 0.00064 0.75539 48 H 5 S Ryd( 3S) 0.00003 2.88091 49 H 5 px Ryd( 2p) 0.00032 2.46069 50 H 5 py Ryd( 2p) 0.00032 2.46069 51 H 5 pz Ryd( 2p) 0.00032 2.46069 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.51042 1.99969 3.50727 0.00346 5.51042 H 2 -0.12240 0.00000 1.12077 0.00162 1.12240 H 3 -0.12240 0.00000 1.12077 0.00162 1.12240 H 4 -0.12240 0.00000 1.12077 0.00162 1.12240 H 5 -0.12240 0.00000 1.12077 0.00162 1.12240 ======================================================================= * Total * -1.00000 1.99969 7.99036 0.00996 10.00000 Natural Population -------------------------------------------------------- Core 1.99969 ( 99.9843% of 2) Valence 7.99036 ( 99.8795% of 8) Natural Minimal Basis 9.99004 ( 99.9004% of 10) Natural Rydberg Basis 0.00996 ( 0.0996% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.86)2p( 2.65) H 2 1S( 1.12) H 3 1S( 1.12) H 4 1S( 1.12) H 5 1S( 1.12) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99683 0.00317 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99969 ( 99.984% of 2) Valence Lewis 7.99714 ( 99.964% of 8) ================== ============================ Total Lewis 9.99683 ( 99.968% of 10) ----------------------------------------------------- Valence non-Lewis 0.00023 ( 0.002% of 10) Rydberg non-Lewis 0.00294 ( 0.029% of 10) ================== ============================ Total non-Lewis 0.00317 ( 0.032% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99929) BD ( 1) B 1 - H 2 ( 43.90%) 0.6626* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 0.0181 0.0000 0.0181 0.0000 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 ( 56.10%) 0.7490* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 0.0000 -0.0162 -0.0162 -0.0162 2. (1.99929) BD ( 1) B 1 - H 3 ( 43.90%) 0.6626* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 0.0181 0.0000 -0.0181 0.0000 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 ( 56.10%) 0.7490* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 0.0000 0.0162 0.0162 -0.0162 3. (1.99929) BD ( 1) B 1 - H 4 ( 43.90%) 0.6626* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) 0.0001 0.5000 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 -0.0181 0.0000 0.0181 0.0000 -0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 ( 56.10%) 0.7490* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 0.0000 0.0162 -0.0162 0.0162 4. (1.99929) BD ( 1) B 1 - H 5 ( 43.90%) 0.6626* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) 0.0001 0.5000 0.0000 0.0000 0.0000 0.4997 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 -0.4997 0.0000 0.0000 0.0000 -0.0181 0.0000 -0.0181 0.0000 0.0181 0.0000 0.0000 0.0000 0.0000 0.0000 ( 56.10%) 0.7490* H 5 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0002 0.0000 -0.0162 0.0162 0.0162 5. (1.99969) CR ( 1) B 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00000) RY*( 1) B 1 s(100.00%) 7. (0.00000) RY*( 2) B 1 s(100.00%) 8. (0.00000) RY*( 3) B 1 s(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00(100.00%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 19. (0.00000) RY*(14) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*(15) B 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 21. (0.00000) RY*(16) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 22. (0.00000) RY*(17) B 1 s( 0.00%)p 1.00( 0.13%)d99.99( 99.87%) 23. (0.00000) RY*(18) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 24. (0.00000) RY*(19) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 25. (0.00000) RY*(20) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 26. (0.00000) RY*(21) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 27. (0.00000) RY*(22) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 28. (0.00064) RY*( 1) H 2 s( 99.96%)p 0.00( 0.04%) 0.0003 0.9998 -0.0003 0.0110 0.0110 0.0110 29. (0.00003) RY*( 2) H 2 s(100.00%) 30. (0.00002) RY*( 3) H 2 s( 0.04%)p99.99( 99.96%) 31. (0.00002) RY*( 4) H 2 s( 0.04%)p99.99( 99.96%) 32. (0.00002) RY*( 5) H 2 s( 0.04%)p99.99( 99.96%) 33. (0.00064) RY*( 1) H 3 s( 99.96%)p 0.00( 0.04%) 0.0003 0.9998 -0.0003 -0.0110 -0.0110 0.0110 34. (0.00003) RY*( 2) H 3 s(100.00%) 35. (0.00002) RY*( 3) H 3 s( 0.04%)p99.99( 99.96%) 36. (0.00002) RY*( 4) H 3 s( 0.04%)p99.99( 99.96%) 37. (0.00002) RY*( 5) H 3 s( 0.04%)p99.99( 99.96%) 38. (0.00064) RY*( 1) H 4 s( 99.96%)p 0.00( 0.04%) 0.0003 0.9998 -0.0003 -0.0110 0.0110 -0.0110 39. (0.00003) RY*( 2) H 4 s(100.00%) 40. (0.00002) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 41. (0.00002) RY*( 4) H 4 s( 0.04%)p99.99( 99.96%) 42. (0.00002) RY*( 5) H 4 s( 0.04%)p99.99( 99.96%) 43. (0.00064) RY*( 1) H 5 s( 99.96%)p 0.00( 0.04%) 0.0003 0.9998 -0.0003 0.0110 -0.0110 -0.0110 44. (0.00003) RY*( 2) H 5 s(100.00%) 45. (0.00002) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 46. (0.00002) RY*( 4) H 5 s( 0.04%)p99.99( 99.96%) 47. (0.00002) RY*( 5) H 5 s( 0.04%)p99.99( 99.96%) 48. (0.00006) BD*( 1) B 1 - H 2 ( 56.10%) 0.7490* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) ( 43.90%) -0.6626* H 2 s( 99.92%)p 0.00( 0.08%) 49. (0.00006) BD*( 1) B 1 - H 3 ( 56.10%) 0.7490* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) ( 43.90%) -0.6626* H 3 s( 99.92%)p 0.00( 0.08%) 50. (0.00006) BD*( 1) B 1 - H 4 ( 56.10%) 0.7490* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) ( 43.90%) -0.6626* H 4 s( 99.92%)p 0.00( 0.08%) 51. (0.00006) BD*( 1) B 1 - H 5 ( 56.10%) 0.7490* B 1 s( 25.00%)p 3.00( 74.90%)d 0.00( 0.10%) ( 43.90%) -0.6626* H 5 s( 99.92%)p 0.00( 0.08%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4B) 1. BD ( 1) B 1 - H 2 1.99929 -0.27885 2. BD ( 1) B 1 - H 3 1.99929 -0.27885 3. BD ( 1) B 1 - H 4 1.99929 -0.27885 4. BD ( 1) B 1 - H 5 1.99929 -0.27885 5. CR ( 1) B 1 1.99969 -7.19316 6. RY*( 1) B 1 0.00000 0.90104 7. RY*( 2) B 1 0.00000 8.72196 8. RY*( 3) B 1 0.00000 6.94722 9. RY*( 4) B 1 0.00000 1.12368 10. RY*( 5) B 1 0.00000 1.32497 11. RY*( 6) B 1 0.00000 1.16076 12. RY*( 7) B 1 0.00000 1.12368 13. RY*( 8) B 1 0.00000 1.32497 14. RY*( 9) B 1 0.00000 1.16076 15. RY*( 10) B 1 0.00000 1.12368 16. RY*( 11) B 1 0.00000 1.32497 17. RY*( 12) B 1 0.00000 1.16076 18. RY*( 13) B 1 0.00000 2.91896 19. RY*( 14) B 1 0.00000 1.45257 20. RY*( 15) B 1 0.00000 2.91896 21. RY*( 16) B 1 0.00000 1.45257 22. RY*( 17) B 1 0.00000 2.91896 23. RY*( 18) B 1 0.00000 1.45257 24. RY*( 19) B 1 0.00000 2.56596 25. RY*( 20) B 1 0.00000 1.09758 26. RY*( 21) B 1 0.00000 2.56596 27. RY*( 22) B 1 0.00000 1.09758 28. RY*( 1) H 2 0.00064 0.76082 29. RY*( 2) H 2 0.00003 2.88065 30. RY*( 3) H 2 0.00002 2.45878 31. RY*( 4) H 2 0.00002 2.45886 32. RY*( 5) H 2 0.00002 2.45893 33. RY*( 1) H 3 0.00064 0.76082 34. RY*( 2) H 3 0.00003 2.88065 35. RY*( 3) H 3 0.00002 2.45878 36. RY*( 4) H 3 0.00002 2.45886 37. RY*( 5) H 3 0.00002 2.45893 38. RY*( 1) H 4 0.00064 0.76082 39. RY*( 2) H 4 0.00003 2.88065 40. RY*( 3) H 4 0.00002 2.45878 41. RY*( 4) H 4 0.00002 2.45886 42. RY*( 5) H 4 0.00002 2.45893 43. RY*( 1) H 5 0.00064 0.76082 44. RY*( 2) H 5 0.00003 2.88065 45. RY*( 3) H 5 0.00002 2.45878 46. RY*( 4) H 5 0.00002 2.45886 47. RY*( 5) H 5 0.00002 2.45893 48. BD*( 1) B 1 - H 2 0.00006 0.79840 49. BD*( 1) B 1 - H 3 0.00006 0.79840 50. BD*( 1) B 1 - H 4 0.00006 0.79840 51. BD*( 1) B 1 - H 5 0.00006 0.79840 ------------------------------- Total Lewis 9.99683 ( 99.9683%) Valence non-Lewis 0.00023 ( 0.0023%) Rydberg non-Lewis 0.00294 ( 0.0294%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 -1.00000 1\1\GINC-COMPUTE-0-43\SP\RMP2-FC\6-311+G(2d,p)\B1H4(1-)\BESSELMAN\23-M ay-2016\0\\#N MP2/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Con nectivity\\H4B(-1) MP2\\-1,1\B\H,1,1.2350077\H,1,1.2350077,2,109.47122 063\H,1,1.2350077,2,109.47122063,3,120.,0\H,1,1.2350077,2,109.47122063 ,3,-120.,0\\Version=EM64L-G09RevD.01\State=1-A1\HF=-26.985597\MP2=-27. 1346629\RMSD=2.763e-09\PG=TD [O(B1),4C3(H1)]\\@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 23 19:26:57 2016.